[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate

C44H36BrF3N6O10S — CID 118327514

IUPAC[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4NC2O3)c2oc1nc2C(=O)NCC(=O)c1c[nH]c2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C44H36BrF3N6O10S/c1-21(2)33-40-53-36(39(57)50-19-30(55)25-18-49-34-24(25)10-6-13-32(34)64-65(59,60)44(46,47)48)37(63-40)43-26-11-7-12-28(45)35(26)54-41(43)62-31-15-14-23(16-27(31)43)17-29(38(56)52-33)51-42(58)61-20-22-8-4-3-5-9-22/h3-16,18,21,29,33,41,49,54H,17,19-20H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)/t29-,33-,41?,43-/m0/s1
InChIKeyOCIQGKQBZPLOGA-SBOORNBASA-N
MW977.77 g/mol
LogP6.90
Rot. Bonds10

About [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate

[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate (PubChem CID 118327514) has the molecular formula C44H36BrF3N6O10S and a molecular weight of 977.77 g/mol. Its IUPAC name is [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate
PubChem CID118327514
Molecular FormulaC44H36BrF3N6O10S
Molecular Weight977.77 g/mol
Exact Mass976.13
IUPAC Name[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4NC2O3)c2oc1nc2C(=O)NCC(=O)c1c[nH]c2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C44H36BrF3N6O10S/c1-21(2)33-40-53-36(39(57)50-19-30(55)25-18-49-34-24(25)10-6-13-32(34)64-65(59,60)44(46,47)48)37(63-40)43-26-11-7-12-28(45)35(26)54-41(43)62-31-15-14-23(16-27(31)43)17-29(38(56)52-33)51-42(58)61-20-22-8-4-3-5-9-22/h3-16,18,21,29,33,41,49,54H,17,19-20H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)/t29-,33-,41?,43-/m0/s1
InChIKeyOCIQGKQBZPLOGA-SBOORNBASA-N
XLogP6.90
TPSA220.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.77
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate (CID 118327514) is [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4NC2O3)c2oc1nc2C(=O)NCC(=O)c1c[nH]c2c(OS(=O)(=O)C(F)(F)F)cccc12.
What is the InChIKey of [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate?
The InChIKey is OCIQGKQBZPLOGA-SBOORNBASA-N. The full InChI is InChI=1S/C44H36BrF3N6O10S/c1-21(2)33-40-53-36(39(57)50-19-30(55)25-18-49-34-24(25)10-6-13-32(34)64-65(59,60)44(46,47)48)37(63-40)43-26-11-7-12-28(45)35(26)54-41(43)62-31-15-14-23(16-27(31)43)17-29(38(56)52-33)51-42(58)61-20-22-8-4-3-5-9-22/h3-16,18,21,29,33,41,49,54H,17,19-20H2,1-2H3,(H,50,57)(H,51,58)(H,52,56)/t29-,33-,41?,43-/m0/s1.
What are the key properties of [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate?
[3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate has a molecular weight of 977.77 g/mol, XLogP of 6.90, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1S,16S,19S)-6-bromo-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]acetyl]-1H-indol-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118327514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).